ChemSpider 2D Image | Azaperone | C19H22FN3O

Azaperone

  • Molecular FormulaC19H22FN3O
  • Average mass327.396 Da
  • Monoisotopic mass327.174683 Da
  • ChemSpider ID14695

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{4'-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone}
1-(4-Fluorophenyl)-4-(4-(2-pyridinyl)-1-piperazinyl)-1-butanone
1-(4-Fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-butanone [ACD/IUPAC Name]
1-(4-Fluorophényl)-4-[4-(2-pyridinyl)-1-pipérazinyl]-1-butanone [French] [ACD/IUPAC Name]
1-(4-fluorophenyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-one
1-(4-Fluorphenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-butanon [German] [ACD/IUPAC Name]
1-[3-(4-Fluorobenzoyl)propyl]-4-(2-pyridyl)piperazine
1649-18-9 [RN]
19BV78AK7W
1-Butanone, 1- (4-fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS127577 [DBID]
AIDS-127577 [DBID]
BRN 0565491 [DBID]
CCRIS 1586 [DBID]
D02620 [DBID]
KBio3_002914 [DBID]
NCGC00016590-01 [DBID]
NSC 170976 [DBID]
NSC170976 [DBID]
Prestwick0_001117 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22 LKT Labs [A9801]
      H301 LKT Labs [A9801]
      UN 2811 6.1/PG 3 LKT Labs [A9801]
      Xn LKT Labs [A9801]
    • Chemical Class:

      An <element>N</element>-arylpiperazine that is 2-(piperazin-1-yl)pyridine in which the amino hydrogen is replaced by a 3-(4-fluobenzoyl)propyl group. Used mainly as a tranquiliser for pigs and elephan ts. ChEBI CHEBI:88301
    • Compound Source:

      synthetic Microsource [01505332]
      synthetic; R-1929 Microsource [01505332]
    • Bio Activity:

      Azaperone acts as a dopamine antagonist but also has some antihistaminic and anticholinergic properties. MedChem Express HY-B1470
      Azaperone acts as a dopamine antagonist but also has some antihistaminic and anticholinergic properties. Azaperone is a pyridinylpiperazine and butyrophenone neuroleptic drug with sedative and antiemetic effects, which is used mainly as a tranquilizer in veterinary medicine. MedChem Express HY-B1470
      Dopamine Receptor MedChem Express HY-B1470
      GPCR/G protein MedChem Express HY-B1470
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-B1470
      Psychosedative; Zerenex Molecular [ZBioX-0668]
  • Gas Chromatography
    • Retention Index (Kovats):

      2595 (estimated with error: 89) NIST Spectra mainlib_248805, replib_15303, replib_248860
    • Retention Index (Normal Alkane):

      2705 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 1649189; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2703 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 1649189; Active phase: OV-1; Substrate: Supelcoport (100-120 mesh); Data type: Normal alkane RI; Authors: Courtot, D., Research and identification of tranquillizers - use of retention index, J. Sports Med., 10, 1976, 143-146.) NIST Spectra nist ri
      2727 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 260 C; CAS no: 1649189; Active phase: OV-1; Substrate: Supelcoport (100-120 mesh); Data type: Normal alkane RI; Authors: Courtot, D., Research and identification of tranquillizers - use of retention index, J. Sports Med., 10, 1976, 143-146.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 499.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.9±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 12.34
ACD/KOC (pH 7.4): 117.09
Polar Surface Area: 36 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 280.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.23
    Log Kow (Exper. database match) =  3.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-007  (Modified Grain method)
    MP  (exp database):  73-75 deg C
    Subcooled liquid VP: 2.09E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  131
       log Kow used: 3.30 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67781 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.414E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (exp database)
  Log Kaw used:  -12.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7766
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3225  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7719  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0370
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2300
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000279 Pa (2.09E-006 mm Hg)
  Log Koa (Koawin est  ): 15.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  1.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.28 
       Mackay model           :  0.463 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.7986 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.62E+004
      Log Koc:  4.210 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.001 (BCF = 10.02)
       log Kow used: 3.30 (expkow database)

 Volatilization from Water:
    Henry LC:  8.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+011  hours   (4.954E+009 days)
    Half-Life from Model Lake : 1.297E+012  hours   (5.404E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.74e-008       1.66         1000       
   Water     5.38            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.336           3.89e+004    0          
     Persistence Time: 7.23e+003 hr




                    

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